Iron silicide wires patterned by Bi nanolines on the H/Si(001) surface: Spin density functional calculations

R. H. Miwa, W. Orellana, G. P. Srivastava

Resultado de la investigación: Article

3 Citas (Scopus)

Resumen

The possibility of designing iron silicide wires along Bi nanolines on the hydrogenated Si(001) surface is addressed by spin-density functional calculations. We study plausible adsorption sites for various submonolayer (ML) coverages of Fe atoms along the nanolines. It is found that for a lower coverage of 1/8 ML, Fe atoms are adsorbed beside the Bi nanoline forming sevenfold coordinate structures with the Si subsurface layer. For 1/4 ML coverage, Fe atoms form a linear chain parallel to the nanolines with a semiconducting character, whereas for 1/2 ML coverage they form a zigzag chain with a metallic character. For the increased coverage of 3/4 ML the metallic character is maintained and the Fe atoms are accommodated between the second- and third-Si layers. The calculated formation energy of Fe adatoms decreases with increasing coverage, supporting the formation of iron silicide wire parallel to the Bi nanolines. In addition, for Fe coverages higher than 1/4 ML, the systems exhibit weak antiferromagnetic states which are almost energetically degenerated with their respective nonmagnetic states, suggesting that Fe adatoms have their magnetism quenched as the Fe wire forms. Finally, the orbital and electronic distribution of Fe adatoms on the Bi nanolines is analyzed in term of simulated STM images.

Idioma originalEnglish
Número de artículo115310
PublicaciónPhysical Review B - Condensed Matter and Materials Physics
Volumen78
N.º11
DOI
EstadoPublished - 11 sep 2008

Huella dactilar

adatoms
Density functional theory
Adatoms
Iron
wire
Wire
iron
Atoms
atoms
Magnetism
energy of formation
Adsorption
orbitals
adsorption
electronics

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Citar esto

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title = "Iron silicide wires patterned by Bi nanolines on the H/Si(001) surface: Spin density functional calculations",
abstract = "The possibility of designing iron silicide wires along Bi nanolines on the hydrogenated Si(001) surface is addressed by spin-density functional calculations. We study plausible adsorption sites for various submonolayer (ML) coverages of Fe atoms along the nanolines. It is found that for a lower coverage of 1/8 ML, Fe atoms are adsorbed beside the Bi nanoline forming sevenfold coordinate structures with the Si subsurface layer. For 1/4 ML coverage, Fe atoms form a linear chain parallel to the nanolines with a semiconducting character, whereas for 1/2 ML coverage they form a zigzag chain with a metallic character. For the increased coverage of 3/4 ML the metallic character is maintained and the Fe atoms are accommodated between the second- and third-Si layers. The calculated formation energy of Fe adatoms decreases with increasing coverage, supporting the formation of iron silicide wire parallel to the Bi nanolines. In addition, for Fe coverages higher than 1/4 ML, the systems exhibit weak antiferromagnetic states which are almost energetically degenerated with their respective nonmagnetic states, suggesting that Fe adatoms have their magnetism quenched as the Fe wire forms. Finally, the orbital and electronic distribution of Fe adatoms on the Bi nanolines is analyzed in term of simulated STM images.",
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T1 - Iron silicide wires patterned by Bi nanolines on the H/Si(001) surface

T2 - Spin density functional calculations

AU - Miwa, R. H.

AU - Orellana, W.

AU - Srivastava, G. P.

PY - 2008/9/11

Y1 - 2008/9/11

N2 - The possibility of designing iron silicide wires along Bi nanolines on the hydrogenated Si(001) surface is addressed by spin-density functional calculations. We study plausible adsorption sites for various submonolayer (ML) coverages of Fe atoms along the nanolines. It is found that for a lower coverage of 1/8 ML, Fe atoms are adsorbed beside the Bi nanoline forming sevenfold coordinate structures with the Si subsurface layer. For 1/4 ML coverage, Fe atoms form a linear chain parallel to the nanolines with a semiconducting character, whereas for 1/2 ML coverage they form a zigzag chain with a metallic character. For the increased coverage of 3/4 ML the metallic character is maintained and the Fe atoms are accommodated between the second- and third-Si layers. The calculated formation energy of Fe adatoms decreases with increasing coverage, supporting the formation of iron silicide wire parallel to the Bi nanolines. In addition, for Fe coverages higher than 1/4 ML, the systems exhibit weak antiferromagnetic states which are almost energetically degenerated with their respective nonmagnetic states, suggesting that Fe adatoms have their magnetism quenched as the Fe wire forms. Finally, the orbital and electronic distribution of Fe adatoms on the Bi nanolines is analyzed in term of simulated STM images.

AB - The possibility of designing iron silicide wires along Bi nanolines on the hydrogenated Si(001) surface is addressed by spin-density functional calculations. We study plausible adsorption sites for various submonolayer (ML) coverages of Fe atoms along the nanolines. It is found that for a lower coverage of 1/8 ML, Fe atoms are adsorbed beside the Bi nanoline forming sevenfold coordinate structures with the Si subsurface layer. For 1/4 ML coverage, Fe atoms form a linear chain parallel to the nanolines with a semiconducting character, whereas for 1/2 ML coverage they form a zigzag chain with a metallic character. For the increased coverage of 3/4 ML the metallic character is maintained and the Fe atoms are accommodated between the second- and third-Si layers. The calculated formation energy of Fe adatoms decreases with increasing coverage, supporting the formation of iron silicide wire parallel to the Bi nanolines. In addition, for Fe coverages higher than 1/4 ML, the systems exhibit weak antiferromagnetic states which are almost energetically degenerated with their respective nonmagnetic states, suggesting that Fe adatoms have their magnetism quenched as the Fe wire forms. Finally, the orbital and electronic distribution of Fe adatoms on the Bi nanolines is analyzed in term of simulated STM images.

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